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2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]acetic acid
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ChemBase ID:
200463
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Molecular Formular:
C16H17NO6
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Molecular Mass:
319.30928
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Monoisotopic Mass:
319.10558727
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SMILES and InChIs
SMILES:
c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCC(=O)O
Canonical SMILES:
O=C(CCc1c(=O)oc2c(c1C)ccc(c2C)O)NCC(=O)O
InChI:
InChI=1S/C16H17NO6/c1-8-10-3-5-12(18)9(2)15(10)23-16(22)11(8)4-6-13(19)17-7-14(20)21/h3,5,18H,4,6-7H2,1-2H3,(H,17,19)(H,20,21)
InChIKey:
GDSJWQGWCGGMOX-UHFFFAOYSA-N
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Cite this record
CBID:200463 http://www.chembase.cn/molecule-200463.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]acetic acid
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IUPAC Traditional name
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[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]acetic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.4125056
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-0.92466396
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LogD (pH = 7.4)
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-2.3085225
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Log P
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1.1517731
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Molar Refractivity
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80.8807 cm3
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Polarizability
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30.942575 Å3
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Polar Surface Area
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112.93 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent